start 2026-10-03T22:16:27Z
cmd: python precompute_representations.py massspecgym --candidate-map official_candidates_by_mass --representations fingerprint --workers 4
Precomputing representations for massspecgym (candidate map: official_candidates_by_mass).
Selected representations: fingerprint

[1/1] Morgan molecular fingerprints
Molecule fingerprints already exist for massspecgym with fingerprint morgan_2_4096. Skipping.
Computing morgan_2_4096 candidate fingerprints for 28,936 targets in massspecgym/official_candidates_by_mass (maximum width=256, workers=4).

Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   0%|          | 0/905 [00:00<?, ?chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   0%|          | 1/905 [00:00<14:28,  1.04chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   0%|          | 2/905 [00:01<08:16,  1.82chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   0%|          | 3/905 [00:01<06:15,  2.40chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   0%|          | 4/905 [00:01<05:03,  2.96chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   1%|          | 5/905 [00:01<04:41,  3.19chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   1%|          | 6/905 [00:02<04:29,  3.33chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   1%|          | 7/905 [00:02<04:24,  3.39chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   1%|          | 8/905 [00:02<04:14,  3.53chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   1%|          | 9/905 [00:03<04:10,  3.58chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   1%|          | 10/905 [00:03<04:12,  3.54chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   1%|          | 11/905 [00:03<04:17,  3.48chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   1%|▏         | 12/905 [00:03<04:12,  3.54chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   1%|▏         | 13/905 [00:04<04:02,  3.68chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   2%|▏         | 14/905 [00:04<04:02,  3.67chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   2%|▏         | 15/905 [00:04<04:32,  3.26chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   2%|▏         | 16/905 [00:05<04:22,  3.38chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   2%|▏         | 17/905 [00:05<04:21,  3.39chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   2%|▏         | 18/905 [00:05<04:13,  3.49chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   2%|▏         | 19/905 [00:05<04:08,  3.57chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   2%|▏         | 20/905 [00:06<04:06,  3.59chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   2%|▏         | 21/905 [00:06<04:13,  3.48chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   2%|▏         | 22/905 [00:06<04:15,  3.45chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   3%|▎         | 23/905 [00:07<04:15,  3.45chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   3%|▎         | 24/905 [00:07<04:11,  3.51chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   3%|▎         | 25/905 [00:07<03:58,  3.68chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   3%|▎         | 26/905 [00:07<03:55,  3.73chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   3%|▎         | 27/905 [00:08<04:16,  3.43chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   3%|▎         | 28/905 [00:08<04:13,  3.46chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   3%|▎         | 29/905 [00:08<04:02,  3.62chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   3%|▎         | 30/905 [00:08<03:46,  3.86chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   3%|▎         | 31/905 [00:09<03:36,  4.04chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   4%|▎         | 32/905 [00:09<03:30,  4.15chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   4%|▎         | 33/905 [00:09<03:35,  4.04chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   4%|▍         | 34/905 [00:09<03:31,  4.12chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   4%|▍         | 35/905 [00:10<03:31,  4.12chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   4%|▍         | 36/905 [00:10<03:34,  4.05chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   4%|▍         | 37/905 [00:10<03:49,  3.78chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   4%|▍         | 38/905 [00:10<03:57,  3.64chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   4%|▍         | 39/905 [00:11<03:56,  3.66chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   4%|▍         | 40/905 [00:11<03:48,  3.78chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   5%|▍         | 41/905 [00:11<03:46,  3.81chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   5%|▍         | 42/905 [00:11<03:34,  4.02chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   5%|▍         | 43/905 [00:12<03:42,  3.87chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   5%|▍         | 44/905 [00:12<03:48,  3.76chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   5%|▍         | 45/905 [00:12<03:45,  3.81chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   5%|▌         | 46/905 [00:13<03:45,  3.81chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   5%|▌         | 47/905 [00:13<03:43,  3.84chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   5%|▌         | 48/905 [00:13<03:45,  3.80chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   5%|▌         | 49/905 [00:13<04:10,  3.42chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   6%|▌         | 50/905 [00:14<04:02,  3.52chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   6%|▌         | 51/905 [00:14<03:40,  3.87chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   6%|▌         | 52/905 [00:14<03:29,  4.07chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   6%|▌         | 53/905 [00:14<03:30,  4.05chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   6%|▌         | 54/905 [00:15<03:33,  3.98chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   6%|▌         | 55/905 [00:15<03:56,  3.59chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   6%|▌         | 56/905 [00:15<04:15,  3.32chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   6%|▋         | 57/905 [00:16<04:34,  3.09chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   6%|▋         | 58/905 [00:16<04:43,  2.99chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   7%|▋         | 59/905 [00:16<04:44,  2.97chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   7%|▋         | 60/905 [00:17<04:39,  3.02chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   7%|▋         | 61/905 [00:17<04:27,  3.16chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   7%|▋         | 62/905 [00:17<04:13,  3.33chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   7%|▋         | 63/905 [00:18<04:08,  3.39chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   7%|▋         | 64/905 [00:18<04:27,  3.15chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   7%|▋         | 65/905 [00:18<04:40,  2.99chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   7%|▋         | 66/905 [00:19<04:36,  3.04chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   7%|▋         | 67/905 [00:19<04:26,  3.14chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   8%|▊         | 68/905 [00:19<04:09,  3.36chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   8%|▊         | 69/905 [00:19<03:52,  3.59chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   8%|▊         | 70/905 [00:20<03:43,  3.74chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   8%|▊         | 71/905 [00:20<03:43,  3.73chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   8%|▊         | 72/905 [00:20<03:28,  4.00chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   8%|▊         | 73/905 [00:20<03:30,  3.95chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   8%|▊         | 74/905 [00:21<03:32,  3.91chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   8%|▊         | 75/905 [00:21<03:29,  3.97chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   8%|▊         | 76/905 [00:21<03:28,  3.97chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   9%|▊         | 77/905 [00:21<03:35,  3.84chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   9%|▊         | 78/905 [00:22<03:39,  3.77chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   9%|▊         | 79/905 [00:22<03:38,  3.77chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   9%|▉         | 80/905 [00:22<03:39,  3.75chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   9%|▉         | 81/905 [00:22<03:32,  3.88chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   9%|▉         | 82/905 [00:23<03:33,  3.86chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   9%|▉         | 83/905 [00:23<03:44,  3.67chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   9%|▉         | 84/905 [00:23<03:56,  3.47chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:   9%|▉         | 85/905 [00:24<03:52,  3.52chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  10%|▉         | 86/905 [00:24<03:49,  3.57chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  10%|▉         | 87/905 [00:24<03:48,  3.58chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  10%|▉         | 88/905 [00:24<03:43,  3.66chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  10%|▉         | 89/905 [00:25<03:46,  3.60chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  10%|▉         | 90/905 [00:25<03:43,  3.64chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  10%|█         | 91/905 [00:25<03:46,  3.59chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  10%|█         | 92/905 [00:26<03:51,  3.51chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  10%|█         | 93/905 [00:26<03:53,  3.48chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  10%|█         | 94/905 [00:26<03:41,  3.67chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  10%|█         | 95/905 [00:26<03:40,  3.67chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  11%|█         | 96/905 [00:27<03:32,  3.80chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  11%|█         | 97/905 [00:27<03:28,  3.87chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  11%|█         | 98/905 [00:27<03:34,  3.76chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  11%|█         | 99/905 [00:27<03:35,  3.74chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  11%|█         | 100/905 [00:28<03:41,  3.63chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  11%|█         | 101/905 [00:28<03:52,  3.46chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  11%|█▏        | 102/905 [00:28<03:49,  3.49chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  11%|█▏        | 103/905 [00:29<03:45,  3.56chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  11%|█▏        | 104/905 [00:29<03:39,  3.65chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  12%|█▏        | 105/905 [00:29<03:49,  3.48chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  12%|█▏        | 106/905 [00:29<03:47,  3.51chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  12%|█▏        | 107/905 [00:30<03:51,  3.45chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  12%|█▏        | 108/905 [00:30<04:07,  3.22chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  12%|█▏        | 109/905 [00:30<03:53,  3.41chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  12%|█▏        | 110/905 [00:31<03:40,  3.61chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  12%|█▏        | 111/905 [00:31<03:38,  3.64chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  12%|█▏        | 112/905 [00:31<03:29,  3.78chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  12%|█▏        | 113/905 [00:31<03:22,  3.92chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  13%|█▎        | 114/905 [00:32<03:20,  3.94chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  13%|█▎        | 115/905 [00:32<03:11,  4.12chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  13%|█▎        | 116/905 [00:32<03:11,  4.11chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  13%|█▎        | 117/905 [00:32<03:17,  4.00chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  13%|█▎        | 118/905 [00:33<03:20,  3.93chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  13%|█▎        | 119/905 [00:33<03:22,  3.88chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  13%|█▎        | 120/905 [00:33<03:19,  3.93chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  13%|█▎        | 121/905 [00:33<03:22,  3.88chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  13%|█▎        | 122/905 [00:34<03:24,  3.84chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  14%|█▎        | 123/905 [00:34<03:29,  3.74chunk/s]
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Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  14%|█▍        | 125/905 [00:35<03:39,  3.56chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  14%|█▍        | 126/905 [00:35<03:38,  3.57chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  14%|█▍        | 127/905 [00:35<03:27,  3.75chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  14%|█▍        | 128/905 [00:35<03:22,  3.83chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  14%|█▍        | 129/905 [00:36<03:17,  3.94chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  14%|█▍        | 130/905 [00:36<03:20,  3.87chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  14%|█▍        | 131/905 [00:36<03:19,  3.89chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  15%|█▍        | 132/905 [00:36<03:25,  3.76chunk/s]
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Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  15%|█▍        | 135/905 [00:37<03:16,  3.92chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  15%|█▌        | 136/905 [00:37<03:17,  3.90chunk/s]
Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass:  15%|█▌        | 137/905 [00:38<03:06,  4.11chunk/s]
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Fingerprinting candidates, dataset=massspecgym, candidate_map=official_candidates_by_mass: 100%|██████████| 905/905 [03:58<00:00,  3.80chunk/s]
Wrote packed candidate fingerprints to data/massspecgym/candidates/official_candidates_by_mass/morgan_2_4096.h5
Morgan fingerprint preprocessing finished.

Finished preprocessing representations for massspecgym.
      239.19 real       891.44 user         7.12 sys
          1791475712  maximum resident set size
                   0  average shared memory size
                   0  average unshared data size
                   0  average unshared stack size
              182082  page reclaims
                   4  page faults
                   0  swaps
                   0  block input operations
                   0  block output operations
                   0  messages sent
                   0  messages received
                   0  signals received
              166684  voluntary context switches
              379963  involuntary context switches
        199649711983  instructions retired
         70057582371  cycles elapsed
          1747814224  peak memory footprint
exit 0 end 2026-10-03T22:20:26Z
